Theoretical study on the stability and electronic property of Ag2SnO3

J. Feng; B. Xiao; J. C. Chen; C. T. Zhou

doi:10.1016/j.solidstatesciences.2008.04.015

Theoretical study on the stability and electronic property of Ag₂SnO₃

J. Feng
, B. Xiao
, J. C. Chen
, C. T. Zhou

School of Electrical Engineering

Research output: Contribution to journal › Article › peer-review

37 Scopus citations

Abstract

Bulk crystal properties of Ag₂SnO₃ were investigated with the advantage of density functional theory. The whole structure has layered feature: hexagonal metallic planes formed by Ag atoms and distorted octahedrons of SnO₆ clusters are configured alternatively along c axis of hexagonal cell. The cohesive energy is about -2.792 eV/atom, which is less than SnO₂. The Debye temperature of Ag₂SnO₃ is about 231.6 K, and the bulk and shear moduli are 62.13 and 20.63 GPa, respectively. Band structure and DOS show the compound has a small pseudo-band gap value of 1.0 eV and so may be a semiconductor. When checking the PDOS intensity at the Fermi surface of Ag atoms, a weak metallic character can be seen. The distortion mechanism becomes less effective to reduce the total orbital energy both in SnO₂ and in Ag₂SnO₃ and as a result the bond lengths of Sn-O are intended to be isotropy.

Original language	English
Pages (from-to)	259-264
Number of pages	6
Journal	Solid State Sciences
Volume	11
Issue number	1
DOIs	https://doi.org/10.1016/j.solidstatesciences.2008.04.015
State	Published - Jan 2009

Keywords

Ab initio calculation
DFT
Electric contact materials
Layer structure
Mechanical properties

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10.1016/j.solidstatesciences.2008.04.015

Cite this

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title = "Theoretical study on the stability and electronic property of Ag2SnO3",

abstract = "Bulk crystal properties of Ag2SnO3 were investigated with the advantage of density functional theory. The whole structure has layered feature: hexagonal metallic planes formed by Ag atoms and distorted octahedrons of SnO6 clusters are configured alternatively along c axis of hexagonal cell. The cohesive energy is about -2.792 eV/atom, which is less than SnO2. The Debye temperature of Ag2SnO3 is about 231.6 K, and the bulk and shear moduli are 62.13 and 20.63 GPa, respectively. Band structure and DOS show the compound has a small pseudo-band gap value of 1.0 eV and so may be a semiconductor. When checking the PDOS intensity at the Fermi surface of Ag atoms, a weak metallic character can be seen. The distortion mechanism becomes less effective to reduce the total orbital energy both in SnO2 and in Ag2SnO3 and as a result the bond lengths of Sn-O are intended to be isotropy.",

keywords = "Ab initio calculation, DFT, Electric contact materials, Layer structure, Mechanical properties",

author = "J. Feng and B. Xiao and Chen, \{J. C.\} and Zhou, \{C. T.\}",

year = "2009",

month = jan,

doi = "10.1016/j.solidstatesciences.2008.04.015",

language = "英语",

volume = "11",

pages = "259--264",

journal = "Solid State Sciences",

issn = "1293-2558",

publisher = "Elsevier Masson s.r.l.",

number = "1",

}

TY - JOUR

T1 - Theoretical study on the stability and electronic property of Ag2SnO3

AU - Feng, J.

AU - Xiao, B.

AU - Chen, J. C.

AU - Zhou, C. T.

PY - 2009/1

Y1 - 2009/1

N2 - Bulk crystal properties of Ag2SnO3 were investigated with the advantage of density functional theory. The whole structure has layered feature: hexagonal metallic planes formed by Ag atoms and distorted octahedrons of SnO6 clusters are configured alternatively along c axis of hexagonal cell. The cohesive energy is about -2.792 eV/atom, which is less than SnO2. The Debye temperature of Ag2SnO3 is about 231.6 K, and the bulk and shear moduli are 62.13 and 20.63 GPa, respectively. Band structure and DOS show the compound has a small pseudo-band gap value of 1.0 eV and so may be a semiconductor. When checking the PDOS intensity at the Fermi surface of Ag atoms, a weak metallic character can be seen. The distortion mechanism becomes less effective to reduce the total orbital energy both in SnO2 and in Ag2SnO3 and as a result the bond lengths of Sn-O are intended to be isotropy.

AB - Bulk crystal properties of Ag2SnO3 were investigated with the advantage of density functional theory. The whole structure has layered feature: hexagonal metallic planes formed by Ag atoms and distorted octahedrons of SnO6 clusters are configured alternatively along c axis of hexagonal cell. The cohesive energy is about -2.792 eV/atom, which is less than SnO2. The Debye temperature of Ag2SnO3 is about 231.6 K, and the bulk and shear moduli are 62.13 and 20.63 GPa, respectively. Band structure and DOS show the compound has a small pseudo-band gap value of 1.0 eV and so may be a semiconductor. When checking the PDOS intensity at the Fermi surface of Ag atoms, a weak metallic character can be seen. The distortion mechanism becomes less effective to reduce the total orbital energy both in SnO2 and in Ag2SnO3 and as a result the bond lengths of Sn-O are intended to be isotropy.

KW - Ab initio calculation

KW - DFT

KW - Electric contact materials

KW - Layer structure

KW - Mechanical properties

UR - https://www.scopus.com/pages/publications/57849123028

U2 - 10.1016/j.solidstatesciences.2008.04.015

DO - 10.1016/j.solidstatesciences.2008.04.015

M3 - 文章

AN - SCOPUS:57849123028

SN - 1293-2558

VL - 11

SP - 259

EP - 264

JO - Solid State Sciences

JF - Solid State Sciences

IS - 1

ER -

Theoretical study on the stability and electronic property of Ag₂SnO₃

Abstract

Keywords

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